[ViewVC] Diff of: group/trunk/OOPSE/utils/zsub.cpp

Comparing trunk/OOPSE/utils/zsub.cpp (file contents):
Revision 1075 by tim, Mon Mar 1 21:17:27 2004 UTC vs.
Revision 1116 by tim, Thu Apr 15 22:15:21 2004 UTC

#	Line 16 \| Line 16 \| using namespace std;
16		* @version: 1.0
17		* @email: tlin@nd.edu
18		*
19	<	* This program is a substitue of quickLate. It not only implemnet all of the functions in
20	<	* quickLate, but also provide the functions of replacing atom types for z-constraint.
19	>	* This program is a substitue of quickLate. It not only implemnets all of the functions in
20	>	* quickLate, but also provides the functions of replacing atom types for z-constraint.
21		* This implement is kind of wierd!!!
22		*/
23		vector<int> getAtomToZMol(SimInfo* info, vector<int>& zmolIndex);
#	Line 88 \| Line 88 \| *int main(int argc, char argv[]){**
88		zmolPos = zReader->getZConsPos();
89
90		atomToZMol = getAtomToZMol(info, zmolIndex);
91	<
91	>
92		//get tolerance
93		GenericData* data;
94		DoubleData* toleranceData;
#	Line 109 \| Line 109 \| *int main(int argc, char argv[]){**
109		else{
110		zconsTol = toleranceData->getData();
111		}
112	+
113	+	if (zReader->hasNextFrame())
114	+	zReader->readNextFrame();
115	+
116		}
117
118
119
120		}
121
122	+
123		xyzStream = new ofstream(xyzFileName.c_str());
124		for (int i = 0; i < nFrame; i += args_info.frame_arg){
125		dumpReader->readFrame(info, i);
126	+
127		if (args_info.replace_given && info->nZconstraints > 0){
128	+
129	+	while (zReader->getCurTime() < info->currentTime){
130	+	// (zReader->hasNextFrame())
131	+	zReader->readNextFrame();
132	+	}
133	+
134	+	zmolPos = zReader->getZConsPos();
135	+
136		replaceAtomType(info, zmolIndex, zmolPos, atomToZMol, zconsTol);
137		}
138		dumpToXYZ(info, xyzStream,args_info.repeatX_arg,

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